5-[(4-chloro-3-nitrophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C18H15ClN4O6S — CID 135649454

IUPAC5-[(4-chloro-3-nitrophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)c(O)n(C2CCS(=O)(=O)C2)c(=O)c1C#N
InChIInChI=1S/C18H15ClN4O6S/c1-10-13(7-20)17(24)22(12-4-5-30(28,29)9-12)18(25)14(10)8-21-11-2-3-15(19)16(6-11)23(26)27/h2-3,6,8,12,25H,4-5,9H2,1H3/b21-8+
InChIKeyYSIADNSRUMAKTR-ODCIPOBUSA-N
MW450.86 g/mol
LogP2.41
Rot. Bonds4

About 5-[(4-chloro-3-nitrophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

5-[(4-chloro-3-nitrophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 135649454) has the molecular formula C18H15ClN4O6S and a molecular weight of 450.86 g/mol. Its IUPAC name is 5-[(4-chloro-3-nitrophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(4-chloro-3-nitrophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID135649454
Molecular FormulaC18H15ClN4O6S
Molecular Weight450.86 g/mol
Exact Mass450.04
IUPAC Name5-[(4-chloro-3-nitrophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)c(O)n(C2CCS(=O)(=O)C2)c(=O)c1C#N
InChIInChI=1S/C18H15ClN4O6S/c1-10-13(7-20)17(24)22(12-4-5-30(28,29)9-12)18(25)14(10)8-21-11-2-3-15(19)16(6-11)23(26)27/h2-3,6,8,12,25H,4-5,9H2,1H3/b21-8+
InChIKeyYSIADNSRUMAKTR-ODCIPOBUSA-N
XLogP2.41
TPSA155.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.86
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-{[(3-chloro-4-fluorophenyl)amino]methylidene}-1-(1,1-dioxidotetrahydrothiophen-3-yl)-4-methyl-2,6-dioxo-1,2,5,6-tetrahydropyridine-3-carbonitrile
CID 135649396
5-[(3-chloro-4-fluorophenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 136749575
5-[(3-chloro-4-fluorophenyl)iminomethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 136749576
5-[(2-Chloro-5-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 3696557
(5Z)-5-{[(2-chlorophenyl)amino]methylidene}-1-(1,1-dioxidotetrahydrothiophen-3-yl)-4-methyl-2,6-dioxo-1,2,5,6-tetrahydropyridine-3-carbonitrile
CID 135649391
(5Z)-5-{[(3-chlorophenyl)amino]methylidene}-1-(1,1-dioxidotetrahydrothiophen-3-yl)-4-methyl-2,6-dioxo-1,2,5,6-tetrahydropyridine-3-carbonitrile
CID 135649394
(5Z)-5-{[(2,4-dichlorophenyl)amino]methylidene}-1-(1,1-dioxidotetrahydrothiophen-3-yl)-4-methyl-2,6-dioxo-1,2,5,6-tetrahydropyridine-3-carbonitrile
CID 135649400
(4E)-4-{[(4-chloro-3-nitrophenyl)amino]methylidene}-2-(1,1-dioxidotetrahydrothiophen-3-yl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 135653586
4-[(4-chloro-3-nitrophenyl)iminomethyl]-2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
CID 135906093
4-[(4-chloro-3-nitrophenyl)iminomethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
CID 135906095
5-[(3-chlorophenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135933753
5-[(2,4-dichlorophenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135933795

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-nitrophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(4-chloro-3-nitrophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 135649454) is 5-[(4-chloro-3-nitrophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(4-chloro-3-nitrophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(4-chloro-3-nitrophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1c(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)c(O)n(C2CCS(=O)(=O)C2)c(=O)c1C#N.
What is the InChIKey of 5-[(4-chloro-3-nitrophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is YSIADNSRUMAKTR-ODCIPOBUSA-N. The full InChI is InChI=1S/C18H15ClN4O6S/c1-10-13(7-20)17(24)22(12-4-5-30(28,29)9-12)18(25)14(10)8-21-11-2-3-15(19)16(6-11)23(26)27/h2-3,6,8,12,25H,4-5,9H2,1H3/b21-8+.
What are the key properties of 5-[(4-chloro-3-nitrophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-[(4-chloro-3-nitrophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 450.86 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-nitrophenyl)iminomethyl]-1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135649454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).